10 febbraio 2022

Enhancing Fluctuations along Kinetic Bottlenecks. Sampling Reactive Events in Catalysis

Seminari di Dottorato in Scienza e Nanotecnologia dei Materiali

Giovedì 10 Febbraio 2022
Ore 14.30
Sala Seminari, Piano I, Edificio U5 – via Roberto Cozzi 55, Milano

Relatore: Giovanni Maria Piccini  – Pacific Northwest National Laboratory, Richland, WA – USA e  Università della Svizzera italiana, Lugano, CH

Titolo: Enhancing Fluctuations along Kinetic Bottlenecks. Sampling Reactive Events in Catalysis

Abstract. Molecular dynamics (MD) is a powerful tool to study the evolution of complex chemical systems. However, relevant metastable states, like reactants an products of a reaction, are often separated by large freeenergy barriers limiting the application of MD to the study of rare events. Enhanced sampling methods, like metadynamics, allow overcoming high free energy barriers, thus, favoring transitions among metastable states of interest. In this talk, I will focus on chemical reaction sampling, defining the rare events problem and the enhanced sampling solutions to it,
from the choice of the biasing method to the selection of proper collective variables. Examples from realistic application problems of nanoconfined catalytic reactions will be presented, ranging from organic synthesis of pharmaceutical compounds in biomimetic calixarene capsules to heterogeneous biomass conversion over solid/liquid interfaces in zeolites.